GENERAL INFO

Title: 50__ipr_dimethylaniline_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477888
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C14H26BN
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -628.706426877 Eh

Energy Value Units
HF -628.7064269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4516 -8.8706 1.0567 9.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0549 -124.1514 -110.8655 -45.9797 4.6052 0.6178

JOB |

Energies

Energy Value Units
SCF Done: -628.706426877 Eh

Energy Value Units
HF -628.7064269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4516 -8.8706 1.0567 9.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0549 -124.1514 -110.8655 -45.9797 4.6052 0.6178

JOB |

Energies

Energy Value Units
SCF Done: -628.576224881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2927 -8.8085 1.1080 9.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3635 -122.0667 -108.1826 -45.3371 5.0609 0.7510

JOB |

Energies

Energy Value Units
SCF Done: -628.576224881 Eh
Zero-point correction 0.382269 Eh
Thermal correction to Energy 0.400317 Eh
Thermal correction to Enthalpy 0.401261 Eh
Thermal correction to Gibbs Free Energy 0.338065 Eh
Sum of electronic and zero-point Energies -628.193956 Eh
Sum of electronic and thermal Energies -628.175908 Eh
Sum of electronic and thermal Enthalpies -628.174964 Eh
Sum of electronic and thermal Free Energies -628.238160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2927 -8.8085 1.1080 9.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3635 -122.0667 -108.1826 -45.3371 5.0609 0.7510

JOB |

Energies

Energy Value Units
SCF Done: -628.706573027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4581 -8.8876 1.0569 9.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9939 -124.1905 -110.8681 -46.0486 4.6060 0.6167

JOB |

Energies

Energy Value Units
SCF Done: -628.706573027 Eh
Zero-point correction 0.379570 Eh
Thermal correction to Energy 0.397745 Eh
Thermal correction to Enthalpy 0.398690 Eh
Thermal correction to Gibbs Free Energy 0.335194 Eh
Sum of electronic and zero-point Energies -628.327003 Eh
Sum of electronic and thermal Energies -628.308828 Eh
Sum of electronic and thermal Enthalpies -628.307883 Eh
Sum of electronic and thermal Free Energies -628.371379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4581 -8.8876 1.0569 9.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9939 -124.1905 -110.8681 -46.0486 4.6060 0.6167

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